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Molecule
3-(Methylsulfonyl)-2-Oxo-1-Imidazolidinecarbonyl Chloride
CAS: 41762-76-9 · C5H7ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41762-76-9
- Molecular Formula
- C5H7ClN2O4S
- Molecular Mass
- 226.64 g/mol
Identifiers
CAS Registry Number
41762-76-9
SMILES
CS(=O)(=O)N1CCN(C(=O)Cl)C1=O
InChI Key
ZWTPALHHEULAPI-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClN2O4S/c1-13(11,12)8-3-2-7(4(6)9)5(8)10/h2-3H2,1H3
Names and Synonyms
- 3-(Methylsulfonyl)-2-Oxo-1-Imidazolidinecarbonyl Chloride Systematic Name
- 1-Imidazolidinecarbonyl chloride, 3-(methylsulfonyl)-2-oxo- Synonym
- 3-(Methylsulfonyl)-2-oxo-1-imidazolidinecarbonyl chloride Synonym
- 1-(Chlorocarbonyl)-3-mesyl-2-oxoimidazolidine Synonym
- 3-Mesyl-2-oxo-1-imidazolidinecarbonyl chloride Synonym
- 3-(Methylsulfonyl)-2-oxoimidazolidine-1-carbonyl chloride Synonym
- 1-Chlorocarbonyl-3-methylsulfonylimidazolidin-2-one Synonym
- 3-(Methylsulfonyl)imidazolidin-2-one-1-carbonyl chloride Synonym
- 3-Chlorocarbonyl-1-methanesulfonyl-2-imidazolidinone Synonym
- 1-Chloroformyl-3-methanesulfonyl-2-imidazolidinone Synonym
- 3-Methanesulfonyl-2-oxoimidazolidine-1-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.64 g/mol | CAS Common Chemistry |
| 226.641 g/mol | RDKit | |
| 226.631 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)N1C(=O)N(CC1)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClN2O4S/c1-13(11,12)8-3-2-7(4(6)9)5(8)10/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWTPALHHEULAPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylsulfonyl)-2-oxo-1-imidazolidinecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.76 Ų | RDKit |
| LogP | 0.04240000000000044 | RDKit |
| 0.0424 | RDKit | |
| Molar Refractivity | 44.90080000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 225.981505384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 226.64 g/mol. Edit any field — others recompute live.
